[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

C18H23FN2OS3 — CID 94723783

IUPAC[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)N[C@H]2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C18H23FN2OS3/c1-12-5-8-21(9-6-12)18(23)25-11-16(22)20-15-7-10-24-17-13(15)3-2-4-14(17)19/h2-4,12,15H,5-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyXUZXTTVJGIMBFK-HNNXBMFYSA-N
MW398.59 g/mol
LogP4.23
Rot. Bonds3

About [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate

[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (PubChem CID 94723783) has the molecular formula C18H23FN2OS3 and a molecular weight of 398.59 g/mol. Its IUPAC name is [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
PubChem CID94723783
Molecular FormulaC18H23FN2OS3
Molecular Weight398.59 g/mol
Exact Mass398.10
IUPAC Name[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
SMILESCC1CCN(C(=S)SCC(=O)N[C@H]2CCSc3c(F)cccc32)CC1
InChIInChI=1S/C18H23FN2OS3/c1-12-5-8-21(9-6-12)18(23)25-11-16(22)20-15-7-10-24-17-13(15)3-2-4-14(17)19/h2-4,12,15H,5-11H2,1H3,(H,20,22)/t15-/m0/s1
InChIKeyXUZXTTVJGIMBFK-HNNXBMFYSA-N
XLogP4.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate (CID 94723783) is [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is CC1CCN(C(=S)SCC(=O)N[C@H]2CCSc3c(F)cccc32)CC1.
What is the InChIKey of [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is XUZXTTVJGIMBFK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN2OS3/c1-12-5-8-21(9-6-12)18(23)25-11-16(22)20-15-7-10-24-17-13(15)3-2-4-14(17)19/h2-4,12,15H,5-11H2,1H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate?
[2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 398.59 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 94723783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).